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D-Alanine

Athanor · official

C3H7NO2 · 89.09 g/mol

IUPAC name: (2R)-2-aminopropanoic acid

Also called peptidoglycan, bacterial cell wall

Amino acids
Open in Athanor
The structure of D-Alanine
Drawn from its SMILES with RDKit
Harmful or irritantWarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritation

Names and identifiers

IUPAC name
(2R)-2-aminopropanoic acid
Synonyms
peptidoglycan, bacterial cell wall, (2R)-2-aminopropanoic acid
+ 36 more

D-2-Aminopropionic acid, D-Ala, D-alpha-Alanine, Alanine, D-, Alanine D-form, (R)-2-Aminopropionic acid, D-(-)-Alanine, D-alpha-Aminopropionsaeure, D-Alanin, (R)-2-Aminopropionsaeure, D-alpha-aminopropionic acid, D-.alpha.-Alanine, DTXSID3045649, UNII-E3UDS4613U, D(-)-alpha-Alanine, D(-)-.alpha.-Alanine, EINECS 206-418-1, NSC 158286, ALANINE D-FORM [MI], DTXCID1025649, CHEBI:15570, NSC-158286, D-alanine zwitterion, (2R)-2-aminopropanoate, CHEBI:57416, (2R)-2-Aminopropionic acid, d-a-alanine, D-a-Aminopropionate, D-2-Aminopropionate, D(-)-a-Alanine, D-alpha-Aminopropionate, D-a-Aminopropionic acid, (R)-2-Aminopropanoate, RefChem:130489, QNAYBMKLOCPYGJ-UWTATZPHSA-N, H-D-Ala-OH

Molecular formula
C3H7NO2
Empirical formula
C3H7NO2
Molecular weight
89.09 g/mol
Exact mass
89.04768
CAS number
338-69-2
PubChem CID
71080
Canonical SMILES
CC(C(=O)O)N
Isomeric SMILES
C[C@H](C(=O)O)N
InChI
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
InChIKey
QNAYBMKLOCPYGJ-UWTATZPHSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
6
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.67
H-bond donors
2
H-bond acceptors
2 computed here · PubChem 3
Rotatable bonds
1
TPSA (Ų)
63.3
Formal charge
0
XLogP3
-3 PubChem
Complexity
61 PubChem
Stereocenters
1 definedCIP: C2: R
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C40.44%
  • H7.92%
  • N15.72%
  • O35.91%

Isotope pattern

100%89.0483.8%90.05091.052

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
-0.58 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.04 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.32 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 89.09
  • log P ≤ 5 (Crippen): -0.58
  • H-bond donors ≤ 5: 2
  • H-bond acceptors ≤ 10: 2

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Warning

Most widely reported: 6 company reports to ECHA. Source [1].

  • Harmful or irritant
  • H315Causes skin irritation (33.3% of reports)
  • H319Causes serious eye irritation (33.3% of reports)
  • H335May cause respiratory irritation (33.3% of reports)

Precautionary statements: P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

View all classifications (2)
  • [1] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 66.7% (4 of 6) of all reports.
  • [1] European Chemicals Agency (ECHA) · 6 reports · WarningH315, H319, H335

Safety data sheets on the supplier’s page: Pi Chemicals, Accela ChemBio Inc., PharmaBlock.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  7. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  8. ·Literature on PubChem

Data last updated 2026-10-14.